Quasi-classical Trajectory Method Reaction Of H+HS Isotope Effects

As one of the simplest molecular reactions, H+HS with a series of hydrogen’s isotope reactions, playsa very important role in theoretical research and real life. Being an essential element of fossil fuels such ascoal and oil, the element sulfur takes a very important part in these processes such as air pollution andenvironmental damages.Based on the latest H2S system potential energy surface, this paper mainly did research on the kineticsproperties of H+HS by applying the method of quasi-classical trajectory. The background, relevant researchtheory about molecular reaction kinetics theories and experimental methods are introduced in the firstchapter. Calculation principle of classical trajectory and related basic theory about vector are brieflyintroduced in the second chapter.In the third chapter, with quasi-classical trajectory method, we did detailed study of thestereo-dynamics properties of extractive reaction of H/D+HS/DS. Firstly, vector properties of H/D+HS/DSwas studied under different collision energy. As the study said, for the four reactions H+HS, H+DS, D+HS,D+DS, the integral cross section slowly decreased with the increase of the collision, products molecularscattering direction gradually changed from backward into forward, while no obvious significance occurredto product orientation and orientation of the molecular rotation angular momentum. Besides, Isotope effecthas obvious effect on reaction kinetics properties and a series of changes will happen to the vectorproperties as the change of the reaction’s quality factor. Then we calculated the four quantum Numbersvector properties under different vibrational quantum number. Results show that with the increase ofvibrational quantum number the forward scattering of product molecules is obviously enhanced, while theorientation and alignment of the product angular momentum is not sensitive to the vibration of thereactants.In the fourth chapter, we studied the reaction kinetics properties of exchange reaction H(D)+SH/SD.We calculated the dynamic character of reaction under different collision energy, including the scalarproduct nature such as the reaction cross section, the rate constant, opaque function, vibration and rotationdistribution and vector properties such as scattering direction, rotation direction and orientation of angular momentum. Calculation shows that reaction cross section gradually increase with the collision energy.Besides, under a given impact energy quality factor became bigger as the change of the reaction crosssection. Nothing to do with collision energy and quality factor, product vibration distribution show that thereaction that produces molecules in highly vibrational state dynamic product is restrained. In addition, forthese four reactions, product molecules obviously tend to backward scattering and the scattering graduallygot weaken with the increase of the collision; Product rotational angular momentum has obviousorientation and orientation, and becomes gradually enhanced with the increase of collision energy.